REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f5b_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXXXXXXXX EFRFCFKQXN KSQHELVLGW IHQPHINEWL HGDGLSNTIK DATA SEQUENCE DLHEFLNDGK PWATHWIAYD NEIPFAYLIT SEIEKSEEYP DGAVTLDLFI DATA SEQUENCE CRLDYIGKGL SVQXIHEFIL SQFSDTKIVL INPEISNERA VHVYKKAGFE DATA SEQUENCE IIGEFIASWH PVPHYKXKLC IEDLKKQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.001 0.000 1.280 -1 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 10 F N 1.415 121.386 119.950 0.034 0.000 2.443 10 F HA 0.381 4.910 4.527 0.004 0.000 0.353 10 F C 1.856 177.633 175.800 -0.039 0.000 1.101 10 F CA -0.695 57.329 58.000 0.040 0.000 1.226 10 F CB 0.827 39.907 39.000 0.134 0.000 1.140 10 F HN 0.561 nan 8.300 nan 0.000 0.557 11 R N 1.646 122.124 120.500 -0.036 0.000 2.100 11 R HA 0.051 4.394 4.340 0.004 0.000 0.220 11 R C -0.185 175.978 176.300 -0.228 0.000 1.091 11 R CA 0.847 56.766 56.100 -0.302 0.000 0.986 11 R CB 0.133 29.975 30.300 -0.763 0.000 0.888 11 R HN 0.321 nan 8.270 nan 0.000 0.444 12 F N -0.679 119.370 119.950 0.164 0.000 2.440 12 F HA 0.368 4.897 4.527 0.004 0.000 0.328 12 F C 0.232 175.961 175.800 -0.118 0.000 1.070 12 F CA -1.369 56.639 58.000 0.014 0.000 1.011 12 F CB 0.978 39.930 39.000 -0.079 0.000 1.226 12 F HN -0.126 nan 8.300 nan 0.000 0.491 13 C N 2.687 121.952 119.300 -0.057 0.000 2.507 13 C HA 0.830 5.292 4.460 0.004 0.000 0.319 13 C C -1.175 173.649 174.990 -0.275 0.000 1.208 13 C CA -0.898 58.101 59.018 -0.031 0.000 1.619 13 C CB -0.420 27.387 27.740 0.113 0.000 2.230 13 C HN 0.592 nan 8.230 nan 0.000 0.492 14 F N 5.230 125.409 119.950 0.382 0.000 2.556 14 F HA 0.702 5.232 4.527 0.005 0.000 0.314 14 F C 0.136 176.230 175.800 0.491 0.000 1.106 14 F CA -0.550 57.710 58.000 0.434 0.000 0.911 14 F CB 1.731 40.991 39.000 0.433 0.000 1.190 14 F HN 0.455 nan 8.300 nan 0.000 0.448 15 K N 2.114 122.962 120.400 0.746 0.000 2.508 15 K HA 0.447 4.770 4.320 0.004 0.000 0.260 15 K C -1.086 175.854 176.600 0.567 0.000 0.949 15 K CA -1.050 55.597 56.287 0.600 0.000 0.834 15 K CB 1.964 34.659 32.500 0.325 0.000 1.365 15 K HN 0.659 nan 8.250 nan 0.000 0.437 19 K N 0.385 120.753 120.400 -0.054 0.000 2.218 19 K HA -0.115 4.208 4.320 0.004 0.000 0.205 19 K C 1.733 178.334 176.600 0.002 0.000 1.046 19 K CA 1.917 58.177 56.287 -0.044 0.000 0.933 19 K CB -0.109 32.361 32.500 -0.050 0.000 0.728 19 K HN 0.564 nan 8.250 nan 0.000 0.454 20 S N 0.270 115.968 115.700 -0.004 0.000 2.515 20 S HA -0.121 4.351 4.470 0.004 0.000 0.231 20 S C 1.525 176.118 174.600 -0.011 0.000 0.987 20 S CA 0.716 58.914 58.200 -0.003 0.000 0.936 20 S CB 0.040 63.241 63.200 0.002 0.000 0.766 20 S HN 0.298 nan 8.310 nan 0.000 0.528 21 Q N -0.695 119.097 119.800 -0.012 0.000 2.247 21 Q HA 0.300 4.642 4.340 0.004 0.000 0.211 21 Q C 1.373 177.320 176.000 -0.089 0.000 0.861 21 Q CA -0.066 55.696 55.803 -0.069 0.000 0.949 21 Q CB -0.044 28.670 28.738 -0.040 0.000 1.115 21 Q HN 0.808 nan 8.270 nan 0.000 0.507 22 H N 1.400 120.382 119.070 -0.147 0.000 2.290 22 H HA -0.153 4.405 4.556 0.004 0.000 0.298 22 H C 1.422 176.633 175.328 -0.195 0.000 1.087 22 H CA 1.605 57.556 56.048 -0.161 0.000 1.291 22 H CB 0.550 30.240 29.762 -0.119 0.000 1.369 22 H HN 0.272 nan 8.280 nan 0.000 0.492 23 E N 0.217 120.354 120.200 -0.106 0.000 2.110 23 E HA -0.170 4.183 4.350 0.004 0.000 0.193 23 E C 2.338 178.798 176.600 -0.234 0.000 0.988 23 E CA 0.771 57.055 56.400 -0.193 0.000 0.804 23 E CB -0.068 29.534 29.700 -0.162 0.000 0.745 23 E HN 0.346 nan 8.360 nan 0.000 0.458 24 L N 1.028 122.068 121.223 -0.305 0.000 1.990 24 L HA -0.208 4.134 4.340 0.004 0.000 0.213 24 L C 2.259 178.647 176.870 -0.803 0.000 1.072 24 L CA 1.643 56.148 54.840 -0.558 0.000 0.755 24 L CB -0.466 41.205 42.059 -0.647 0.000 0.889 24 L HN -0.071 nan 8.230 nan 0.000 0.432 25 V N -0.559 118.967 119.914 -0.647 0.000 2.453 25 V HA -0.253 3.869 4.120 0.004 0.000 0.247 25 V C 2.583 178.540 176.094 -0.229 0.000 1.048 25 V CA 1.707 63.700 62.300 -0.511 0.000 1.049 25 V CB -0.481 31.017 31.823 -0.542 0.000 0.672 25 V HN 0.453 nan 8.190 nan 0.000 0.457 26 L N 0.438 121.565 121.223 -0.159 0.000 2.043 26 L HA -0.162 4.181 4.340 0.004 0.000 0.212 26 L C 2.608 179.545 176.870 0.111 0.000 1.075 26 L CA 1.907 56.737 54.840 -0.017 0.000 0.752 26 L CB -1.088 40.920 42.059 -0.084 0.000 0.891 26 L HN 0.483 nan 8.230 nan 0.000 0.432 27 G N -1.069 107.728 108.800 -0.006 0.000 2.421 27 G HA2 -0.263 3.699 3.960 0.004 0.000 0.216 27 G HA3 -0.263 3.699 3.960 0.004 0.000 0.216 27 G C 1.113 176.141 174.900 0.214 0.000 1.171 27 G CA 0.328 45.469 45.100 0.067 0.000 0.775 27 G HN 0.259 nan 8.290 nan 0.000 0.543 28 W N 1.677 122.970 121.300 -0.012 0.000 2.318 28 W HA -0.085 4.577 4.660 0.003 0.000 0.313 28 W C 2.613 179.085 176.519 -0.078 0.000 1.221 28 W CA 1.170 58.498 57.345 -0.028 0.000 1.266 28 W CB -0.827 28.598 29.460 -0.059 0.000 1.150 28 W HN 0.390 nan 8.180 nan 0.000 0.496 29 I N -2.703 117.931 120.570 0.106 0.000 3.735 29 I HA 0.100 4.272 4.170 0.004 0.000 0.310 29 I C 0.730 176.665 176.117 -0.303 0.000 1.270 29 I CA 0.684 61.898 61.300 -0.144 0.000 1.207 29 I CB -0.891 36.950 38.000 -0.266 0.000 1.013 29 I HN -0.138 nan 8.210 nan 0.000 0.452 30 H N 0.610 119.678 119.070 -0.004 0.000 2.542 30 H HA 0.330 4.888 4.556 0.004 0.000 0.283 30 H C -0.011 175.321 175.328 0.007 0.000 1.059 30 H CA -0.255 55.790 56.048 -0.004 0.000 1.162 30 H CB 0.234 29.993 29.762 -0.006 0.000 1.539 30 H HN 0.461 nan 8.280 nan 0.000 0.543 31 Q N 1.043 120.883 119.800 0.067 0.000 2.327 31 Q HA 0.072 4.415 4.340 0.004 0.000 0.254 31 Q C -1.621 174.379 176.000 -0.000 0.000 0.952 31 Q CA -1.873 53.965 55.803 0.057 0.000 0.884 31 Q CB 1.105 29.887 28.738 0.073 0.000 1.224 31 Q HN 0.142 nan 8.270 nan 0.000 0.422 32 P HA -0.265 nan 4.420 nan 0.000 0.216 32 P C 1.005 178.318 177.300 0.021 0.000 1.153 32 P CA 1.511 64.627 63.100 0.027 0.000 0.858 32 P CB -0.070 31.657 31.700 0.046 0.000 0.789 33 H N -1.160 117.931 119.070 0.035 0.000 2.457 33 H HA -0.035 4.523 4.556 0.004 0.000 0.294 33 H C 1.521 176.916 175.328 0.113 0.000 1.064 33 H CA 0.949 57.031 56.048 0.057 0.000 1.330 33 H CB -0.628 29.183 29.762 0.081 0.000 1.395 33 H HN 0.060 nan 8.280 nan 0.000 0.541 34 I N 1.943 122.272 120.570 -0.401 0.000 2.400 34 I HA -0.126 4.047 4.170 0.004 0.000 0.248 34 I C 1.478 177.585 176.117 -0.016 0.000 1.109 34 I CA 0.585 61.773 61.300 -0.186 0.000 1.425 34 I CB -1.056 36.793 38.000 -0.253 0.000 1.094 34 I HN 0.254 nan 8.210 nan 0.000 0.425 35 N N 0.807 119.469 118.700 -0.064 0.000 2.520 35 N HA -0.195 4.547 4.740 0.004 0.000 0.185 35 N C 1.665 177.158 175.510 -0.027 0.000 1.068 35 N CA 0.326 53.365 53.050 -0.017 0.000 0.911 35 N CB -0.050 38.424 38.487 -0.021 0.000 0.961 35 N HN 0.393 nan 8.380 nan 0.000 0.446 36 E N -0.289 119.794 120.200 -0.195 0.000 2.160 36 E HA -0.186 4.166 4.350 0.004 0.000 0.195 36 E C 0.639 176.865 176.600 -0.622 0.000 0.991 36 E CA 1.207 57.266 56.400 -0.568 0.000 0.810 36 E CB 0.099 29.247 29.700 -0.919 0.000 0.742 36 E HN 0.542 nan 8.360 nan 0.000 0.466 37 W N -0.742 120.682 121.300 0.206 0.000 2.835 37 W HA 0.265 4.928 4.660 0.004 0.000 0.278 37 W C -0.274 176.256 176.519 0.017 0.000 1.075 37 W CA -0.862 56.592 57.345 0.181 0.000 1.439 37 W CB 0.736 30.291 29.460 0.158 0.000 0.927 37 W HN -0.079 nan 8.180 nan 0.000 0.604 38 L N 3.398 124.728 121.223 0.178 0.000 2.316 38 L HA 0.454 4.797 4.340 0.004 0.000 0.280 38 L C -0.141 176.667 176.870 -0.102 0.000 1.006 38 L CA -0.420 54.409 54.840 -0.018 0.000 0.836 38 L CB -0.118 41.984 42.059 0.071 0.000 1.221 38 L HN 0.074 nan 8.230 nan 0.000 0.418 39 H N 2.296 121.386 119.070 0.033 0.000 2.917 39 H HA 0.572 5.130 4.556 0.004 0.000 0.299 39 H C 0.259 175.594 175.328 0.012 0.000 1.418 39 H CA -0.761 55.274 56.048 -0.021 0.000 1.138 39 H CB 0.480 30.201 29.762 -0.068 0.000 1.830 39 H HN 0.819 nan 8.280 nan 0.000 0.514 40 G N 0.794 109.726 108.800 0.221 0.000 2.596 40 G HA2 -0.408 3.555 3.960 0.004 0.000 0.295 40 G HA3 -0.408 3.555 3.960 0.004 0.000 0.295 40 G C 0.414 175.403 174.900 0.148 0.000 1.240 40 G CA 1.129 46.339 45.100 0.183 0.000 0.985 40 G HN 0.694 nan 8.290 nan 0.000 0.555 41 D N 0.838 121.349 120.400 0.185 0.000 2.123 41 D HA -0.020 4.623 4.640 0.004 0.000 0.196 41 D C 2.569 178.975 176.300 0.177 0.000 0.992 41 D CA 2.217 56.333 54.000 0.193 0.000 0.833 41 D CB -1.090 39.861 40.800 0.251 0.000 0.954 41 D HN 0.716 nan 8.370 nan 0.000 0.455 42 G N 0.901 109.826 108.800 0.207 0.000 2.476 42 G HA2 -0.260 3.703 3.960 0.004 0.000 0.218 42 G HA3 -0.260 3.703 3.960 0.004 0.000 0.218 42 G C 1.584 176.490 174.900 0.009 0.000 1.164 42 G CA 0.859 46.001 45.100 0.069 0.000 0.768 42 G HN 0.265 nan 8.290 nan 0.000 0.560 43 L N 0.817 122.043 121.223 0.006 0.000 2.027 43 L HA 0.060 4.403 4.340 0.004 0.000 0.206 43 L C 2.941 179.816 176.870 0.008 0.000 1.074 43 L CA 2.479 57.300 54.840 -0.033 0.000 0.745 43 L CB -0.934 41.092 42.059 -0.055 0.000 0.898 43 L HN 0.236 nan 8.230 nan 0.000 0.433 44 S N -0.263 115.466 115.700 0.048 0.000 2.359 44 S HA -0.235 4.237 4.470 0.004 0.000 0.223 44 S C 1.900 176.540 174.600 0.067 0.000 1.039 44 S CA 1.779 60.016 58.200 0.062 0.000 1.042 44 S CB -0.440 62.808 63.200 0.079 0.000 0.915 44 S HN 0.643 nan 8.310 nan 0.000 0.439 45 N N 0.784 119.537 118.700 0.088 0.000 2.104 45 N HA -0.077 4.665 4.740 0.004 0.000 0.190 45 N C 1.834 177.405 175.510 0.102 0.000 1.024 45 N CA 1.830 54.950 53.050 0.117 0.000 0.853 45 N CB -1.343 37.227 38.487 0.139 0.000 1.008 45 N HN 0.454 nan 8.380 nan 0.000 0.424 46 T N 1.972 116.575 114.554 0.081 0.000 2.684 46 T HA -0.025 4.327 4.350 0.004 0.000 0.267 46 T C 2.127 176.898 174.700 0.118 0.000 1.036 46 T CA 0.800 62.973 62.100 0.122 0.000 1.148 46 T CB -0.231 68.680 68.868 0.071 0.000 0.863 46 T HN 0.183 nan 8.240 nan 0.000 0.436 47 I N 0.781 121.393 120.570 0.069 0.000 2.179 47 I HA -0.202 3.970 4.170 0.004 0.000 0.242 47 I C 2.626 178.783 176.117 0.067 0.000 1.088 47 I CA 1.399 62.744 61.300 0.075 0.000 1.357 47 I CB -0.347 37.697 38.000 0.072 0.000 1.051 47 I HN 0.217 nan 8.210 nan 0.000 0.409 48 K N 1.042 121.458 120.400 0.028 0.000 2.032 48 K HA -0.292 4.030 4.320 0.004 0.000 0.209 48 K C 1.765 178.338 176.600 -0.044 0.000 1.048 48 K CA 2.415 58.686 56.287 -0.025 0.000 0.927 48 K CB -0.166 32.298 32.500 -0.060 0.000 0.712 48 K HN 0.168 nan 8.250 nan 0.000 0.441 49 D N -0.231 120.146 120.400 -0.038 0.000 2.183 49 D HA -0.129 4.514 4.640 0.004 0.000 0.203 49 D C 1.825 178.026 176.300 -0.165 0.000 0.969 49 D CA 0.550 54.515 54.000 -0.058 0.000 0.842 49 D CB 0.069 40.957 40.800 0.146 0.000 0.957 49 D HN 0.184 nan 8.370 nan 0.000 0.484 50 L N 0.166 121.239 121.223 -0.251 0.000 2.046 50 L HA -0.152 4.190 4.340 0.004 0.000 0.208 50 L C 2.190 178.894 176.870 -0.277 0.000 1.077 50 L CA 1.786 56.313 54.840 -0.522 0.000 0.747 50 L CB -0.766 41.140 42.059 -0.254 0.000 0.896 50 L HN 0.239 nan 8.230 nan 0.000 0.432 51 H N -0.347 118.621 119.070 -0.170 0.000 2.319 51 H HA -0.138 4.420 4.556 0.004 0.000 0.299 51 H C 1.942 177.196 175.328 -0.124 0.000 1.092 51 H CA 1.868 57.853 56.048 -0.104 0.000 1.302 51 H CB 0.330 30.089 29.762 -0.004 0.000 1.373 51 H HN 0.406 nan 8.280 nan 0.000 0.497 52 E N 0.196 120.412 120.200 0.026 0.000 2.051 52 E HA -0.174 4.179 4.350 0.004 0.000 0.192 52 E C 2.227 178.779 176.600 -0.080 0.000 0.991 52 E CA 0.629 57.007 56.400 -0.037 0.000 0.799 52 E CB -0.835 28.800 29.700 -0.108 0.000 0.748 52 E HN 0.412 nan 8.360 nan 0.000 0.449 53 F N 1.340 121.160 119.950 -0.217 0.000 2.095 53 F HA -0.179 4.349 4.527 0.003 0.000 0.298 53 F C 2.198 177.862 175.800 -0.225 0.000 1.104 53 F CA 1.303 59.186 58.000 -0.195 0.000 1.232 53 F CB -0.152 38.709 39.000 -0.232 0.000 0.987 53 F HN -0.071 nan 8.300 nan 0.000 0.475 54 L N -0.369 120.710 121.223 -0.240 0.000 2.313 54 L HA -0.082 4.261 4.340 0.004 0.000 0.214 54 L C 0.923 177.588 176.870 -0.342 0.000 1.119 54 L CA 0.683 55.321 54.840 -0.337 0.000 0.809 54 L CB -0.424 41.377 42.059 -0.430 0.000 0.933 54 L HN 0.134 nan 8.230 nan 0.000 0.449 55 N N 0.048 118.548 118.700 -0.333 0.000 2.328 55 N HA -0.001 4.742 4.740 0.004 0.000 0.247 55 N C -0.376 175.022 175.510 -0.186 0.000 1.165 55 N CA 0.102 52.990 53.050 -0.270 0.000 0.873 55 N CB 0.454 38.734 38.487 -0.344 0.000 1.125 55 N HN 0.071 nan 8.380 nan 0.000 0.513 56 D N 0.243 120.515 120.400 -0.214 0.000 2.689 56 D HA -0.141 4.501 4.640 0.004 0.000 0.237 56 D C 0.740 176.971 176.300 -0.116 0.000 1.148 56 D CA 0.944 54.843 54.000 -0.169 0.000 0.656 56 D CB -0.964 39.757 40.800 -0.133 0.000 1.050 56 D HN 0.497 nan 8.370 nan 0.000 0.426 57 G N 0.025 108.757 108.800 -0.113 0.000 2.975 57 G HA2 0.510 4.473 3.960 0.004 0.000 0.159 57 G HA3 0.510 4.473 3.960 0.004 0.000 0.159 57 G C -0.233 174.628 174.900 -0.064 0.000 1.525 57 G CA -0.572 44.485 45.100 -0.072 0.000 1.075 57 G HN 0.202 nan 8.290 nan 0.000 0.574 58 K N 1.904 122.260 120.400 -0.074 0.000 2.877 58 K HA 0.281 4.604 4.320 0.004 0.000 0.176 58 K C -2.597 173.933 176.600 -0.118 0.000 1.075 58 K CA -1.254 55.001 56.287 -0.053 0.000 0.939 58 K CB 1.859 34.344 32.500 -0.025 0.000 1.237 58 K HN 0.255 nan 8.250 nan 0.000 0.607 59 P HA -0.010 nan 4.420 nan 0.000 0.272 59 P C 0.144 177.494 177.300 0.084 0.000 1.223 59 P CA -0.280 62.809 63.100 -0.018 0.000 0.784 59 P CB 0.731 32.576 31.700 0.241 0.000 0.923 60 W N 1.120 122.505 121.300 0.141 0.000 2.576 60 W HA 0.287 4.950 4.660 0.004 0.000 0.270 60 W C 0.943 177.510 176.519 0.080 0.000 1.255 60 W CA 0.315 57.714 57.345 0.091 0.000 1.314 60 W CB -0.787 28.707 29.460 0.057 0.000 1.101 60 W HN 0.348 nan 8.180 nan 0.000 0.595 61 A N -0.291 122.703 122.820 0.291 0.000 2.485 61 A HA 0.715 5.037 4.320 0.004 0.000 0.292 61 A C -0.538 177.066 177.584 0.033 0.000 1.147 61 A CA -0.363 51.736 52.037 0.104 0.000 0.750 61 A CB 0.803 19.767 19.000 -0.061 0.000 1.331 61 A HN -0.168 nan 8.150 nan 0.000 0.419 62 T N 1.547 116.040 114.554 -0.102 0.000 2.837 62 T HA 0.515 4.868 4.350 0.004 0.000 0.285 62 T C -0.696 173.561 174.700 -0.738 0.000 0.984 62 T CA -0.028 61.852 62.100 -0.367 0.000 1.049 62 T CB 0.235 69.053 68.868 -0.084 0.000 0.947 62 T HN 0.504 nan 8.240 nan 0.000 0.472 63 H N 1.621 119.926 119.070 -1.276 0.000 2.505 63 H HA 0.327 4.886 4.556 0.004 0.000 0.338 63 H C -1.076 173.962 175.328 -0.484 0.000 1.057 63 H CA -0.582 55.063 56.048 -0.671 0.000 1.202 63 H CB 1.316 30.719 29.762 -0.599 0.000 1.466 63 H HN 0.591 nan 8.280 nan 0.000 0.499 64 W N 2.714 124.063 121.300 0.083 0.000 2.882 64 W HA 0.577 5.238 4.660 0.003 0.000 0.345 64 W C -0.482 176.194 176.519 0.262 0.000 1.125 64 W CA -0.738 56.720 57.345 0.189 0.000 1.167 64 W CB 1.675 31.241 29.460 0.177 0.000 1.431 64 W HN 0.342 nan 8.180 nan 0.000 0.543 65 I N 1.773 122.675 120.570 0.553 0.000 2.582 65 I HA 0.768 4.940 4.170 0.004 0.000 0.292 65 I C -0.811 175.487 176.117 0.301 0.000 1.066 65 I CA -0.845 60.680 61.300 0.375 0.000 1.053 65 I CB 1.322 39.506 38.000 0.306 0.000 1.241 65 I HN 0.529 nan 8.210 nan 0.000 0.421 66 A N 6.318 129.097 122.820 -0.068 0.000 2.305 66 A HA 0.698 5.020 4.320 0.004 0.000 0.322 66 A C -1.788 175.489 177.584 -0.512 0.000 1.187 66 A CA -0.191 51.624 52.037 -0.371 0.000 0.825 66 A CB 0.588 19.116 19.000 -0.786 0.000 1.164 66 A HN 0.670 nan 8.150 nan 0.000 0.498 67 Y N 0.324 120.514 120.300 -0.184 0.000 2.429 67 Y HA 0.455 5.007 4.550 0.004 0.000 0.342 67 Y C -0.274 175.853 175.900 0.378 0.000 1.004 67 Y CA -0.531 57.640 58.100 0.117 0.000 1.075 67 Y CB 2.241 40.761 38.460 0.099 0.000 1.214 67 Y HN 0.714 nan 8.280 nan 0.000 0.455 68 D N 3.428 124.166 120.400 0.564 0.000 2.472 68 D HA 0.271 4.913 4.640 0.004 0.000 0.234 68 D C 0.042 176.557 176.300 0.357 0.000 1.088 68 D CA 0.036 54.345 54.000 0.514 0.000 0.882 68 D CB 0.045 41.099 40.800 0.423 0.000 1.037 68 D HN 0.598 nan 8.370 nan 0.000 0.520 69 N N 2.964 121.840 118.700 0.293 0.000 1.241 69 N HA -0.318 4.425 4.740 0.004 0.000 0.135 69 N C 0.767 176.437 175.510 0.267 0.000 0.723 69 N CA 1.997 55.177 53.050 0.217 0.000 0.950 69 N CB -0.871 37.715 38.487 0.165 0.000 1.215 69 N HN 0.595 nan 8.380 nan 0.000 0.520 70 E N 0.942 121.283 120.200 0.235 0.000 2.511 70 E HA 0.220 4.573 4.350 0.004 0.000 0.196 70 E C 0.250 177.075 176.600 0.376 0.000 1.066 70 E CA 0.533 57.093 56.400 0.267 0.000 0.871 70 E CB 0.093 29.895 29.700 0.170 0.000 0.863 70 E HN 0.445 nan 8.360 nan 0.000 0.520 71 I N 3.866 124.642 120.570 0.345 0.000 2.291 71 I HA 0.221 4.394 4.170 0.004 0.000 0.290 71 I C -2.317 173.850 176.117 0.084 0.000 1.050 71 I CA -3.196 58.242 61.300 0.231 0.000 1.245 71 I CB 0.473 38.601 38.000 0.213 0.000 1.405 71 I HN -0.097 nan 8.210 nan 0.000 0.478 72 P HA 0.193 nan 4.420 nan 0.000 0.275 72 P C -0.209 177.117 177.300 0.043 0.000 1.227 72 P CA 0.086 62.901 63.100 -0.475 0.000 0.781 72 P CB 0.847 32.219 31.700 -0.546 0.000 0.906 73 F N 0.260 120.050 119.950 -0.267 0.000 2.995 73 F HA 0.685 5.214 4.527 0.004 0.000 0.382 73 F C -0.406 174.952 175.800 -0.737 0.000 1.019 73 F CA -0.413 57.237 58.000 -0.584 0.000 1.078 73 F CB 0.074 38.394 39.000 -1.132 0.000 1.192 73 F HN 0.399 nan 8.300 nan 0.000 0.553 74 A N 0.374 122.548 122.820 -1.077 0.000 2.566 74 A HA 0.707 5.029 4.320 0.004 0.000 0.292 74 A C -2.446 175.062 177.584 -0.126 0.000 1.112 74 A CA -0.671 50.945 52.037 -0.700 0.000 0.707 74 A CB 1.421 19.967 19.000 -0.757 0.000 1.302 74 A HN 0.415 nan 8.150 nan 0.000 0.409 75 Y N 0.865 121.135 120.300 -0.050 0.000 2.373 75 Y HA 0.716 5.268 4.550 0.004 0.000 0.336 75 Y C -1.910 174.092 175.900 0.169 0.000 0.979 75 Y CA -1.552 56.668 58.100 0.199 0.000 1.080 75 Y CB 1.345 40.021 38.460 0.361 0.000 1.190 75 Y HN 0.580 nan 8.280 nan 0.000 0.446 76 L N 6.715 127.838 121.223 -0.165 0.000 2.388 76 L HA 0.677 5.019 4.340 0.004 0.000 0.264 76 L C -1.061 175.641 176.870 -0.280 0.000 0.998 76 L CA -0.679 53.950 54.840 -0.352 0.000 0.817 76 L CB 2.355 44.028 42.059 -0.642 0.000 1.338 76 L HN 0.533 nan 8.230 nan 0.000 0.414 77 I N 1.031 121.427 120.570 -0.290 0.000 2.478 77 I HA 0.566 4.738 4.170 0.004 0.000 0.287 77 I C -0.630 175.418 176.117 -0.115 0.000 1.042 77 I CA -0.383 60.744 61.300 -0.287 0.000 1.067 77 I CB 2.299 40.057 38.000 -0.402 0.000 1.233 77 I HN 0.709 nan 8.210 nan 0.000 0.431 78 T N 1.656 116.243 114.554 0.055 0.000 2.887 78 T HA 0.824 5.176 4.350 0.004 0.000 0.288 78 T C -0.405 174.320 174.700 0.042 0.000 1.021 78 T CA -0.747 61.394 62.100 0.069 0.000 1.000 78 T CB 1.975 70.996 68.868 0.255 0.000 1.034 78 T HN 0.612 nan 8.240 nan 0.000 0.467 79 S N 0.847 116.534 115.700 -0.022 0.000 2.546 79 S HA 0.628 5.100 4.470 0.004 0.000 0.274 79 S C -0.872 173.714 174.600 -0.023 0.000 1.121 79 S CA -1.135 57.075 58.200 0.016 0.000 0.887 79 S CB 1.711 64.915 63.200 0.007 0.000 1.094 79 S HN 1.055 nan 8.310 nan 0.000 0.474 80 E N 1.545 121.758 120.200 0.023 0.000 2.248 80 E HA 0.635 4.987 4.350 0.004 0.000 0.272 80 E C -1.064 175.523 176.600 -0.021 0.000 1.008 80 E CA -0.887 55.514 56.400 0.001 0.000 0.856 80 E CB 1.025 30.761 29.700 0.060 0.000 1.120 80 E HN 0.640 nan 8.360 nan 0.000 0.397 81 I N 2.314 122.854 120.570 -0.050 0.000 2.433 81 I HA 0.084 4.257 4.170 0.004 0.000 0.292 81 I C 0.480 176.594 176.117 -0.005 0.000 1.001 81 I CA -0.961 60.315 61.300 -0.041 0.000 1.119 81 I CB 1.645 39.586 38.000 -0.098 0.000 1.289 81 I HN 0.549 nan 8.210 nan 0.000 0.438 82 E N 6.685 126.896 120.200 0.018 0.000 2.404 82 E HA 0.128 4.480 4.350 0.004 0.000 0.261 82 E C -0.765 175.864 176.600 0.049 0.000 1.074 82 E CA -0.611 55.808 56.400 0.032 0.000 0.917 82 E CB 0.498 30.215 29.700 0.029 0.000 0.965 82 E HN 0.393 nan 8.360 nan 0.000 0.433 83 K N 1.503 121.931 120.400 0.047 0.000 2.550 83 K HA 0.033 4.356 4.320 0.004 0.000 0.280 83 K C 0.108 176.739 176.600 0.051 0.000 0.987 83 K CA 0.909 57.229 56.287 0.055 0.000 1.048 83 K CB 0.002 32.525 32.500 0.038 0.000 0.879 83 K HN 0.849 nan 8.250 nan 0.000 0.491 84 S N 0.782 116.516 115.700 0.057 0.000 3.070 84 S HA -0.014 4.458 4.470 0.004 0.000 0.288 84 S C -0.014 174.592 174.600 0.010 0.000 1.238 84 S CA -0.716 57.503 58.200 0.031 0.000 1.526 84 S CB 0.096 63.314 63.200 0.029 0.000 1.312 84 S HN 0.639 nan 8.310 nan 0.000 0.366 85 E N 1.912 122.103 120.200 -0.014 0.000 3.681 85 E HA -0.314 4.038 4.350 0.004 0.000 0.426 85 E C 1.292 177.808 176.600 -0.140 0.000 1.644 85 E CA 2.357 58.718 56.400 -0.066 0.000 1.736 85 E CB -0.570 29.092 29.700 -0.062 0.000 1.533 85 E HN 0.833 nan 8.360 nan 0.000 0.395 86 E N -0.744 119.273 120.200 -0.305 0.000 2.481 86 E HA -0.073 4.279 4.350 0.004 0.000 0.195 86 E C -0.139 176.113 176.600 -0.579 0.000 1.047 86 E CA 0.533 56.644 56.400 -0.481 0.000 0.867 86 E CB 0.036 29.335 29.700 -0.669 0.000 0.858 86 E HN 0.366 nan 8.360 nan 0.000 0.513 87 Y N 1.196 121.486 120.300 -0.018 0.000 2.919 87 Y HA 0.288 4.840 4.550 0.003 0.000 0.341 87 Y C -1.887 174.005 175.900 -0.014 0.000 1.045 87 Y CA -3.153 54.936 58.100 -0.018 0.000 1.218 87 Y CB 1.283 39.730 38.460 -0.022 0.000 1.137 87 Y HN -0.002 nan 8.280 nan 0.000 0.577 88 P HA -0.001 nan 4.420 nan 0.000 0.227 88 P C -0.032 177.302 177.300 0.056 0.000 1.161 88 P CA 1.082 64.212 63.100 0.050 0.000 0.788 88 P CB 0.563 32.274 31.700 0.019 0.000 0.822 89 D N -1.006 119.437 120.400 0.072 0.000 2.369 89 D HA 0.333 4.975 4.640 0.004 0.000 0.211 89 D C 1.165 177.496 176.300 0.051 0.000 1.077 89 D CA 0.586 54.617 54.000 0.051 0.000 0.842 89 D CB 0.187 41.010 40.800 0.038 0.000 0.947 89 D HN 0.118 nan 8.370 nan 0.000 0.509 90 G N 0.506 109.357 108.800 0.084 0.000 2.632 90 G HA2 0.254 4.216 3.960 0.004 0.000 0.224 90 G HA3 0.254 4.216 3.960 0.004 0.000 0.224 90 G C -0.523 174.348 174.900 -0.049 0.000 1.341 90 G CA -0.544 44.585 45.100 0.048 0.000 0.880 90 G HN 0.873 nan 8.290 nan 0.000 0.566 91 A N -2.558 120.173 122.820 -0.148 0.000 2.590 91 A HA 0.821 5.143 4.320 0.004 0.000 0.294 91 A C -0.819 176.623 177.584 -0.237 0.000 1.046 91 A CA 0.589 52.455 52.037 -0.285 0.000 0.684 91 A CB 1.367 19.967 19.000 -0.665 0.000 1.279 91 A HN 2.329 nan 8.150 nan 0.000 0.415 92 V N 1.203 120.955 119.914 -0.271 0.000 2.459 92 V HA 0.757 4.879 4.120 0.004 0.000 0.295 92 V C -0.216 175.703 176.094 -0.293 0.000 1.029 92 V CA 0.049 62.164 62.300 -0.308 0.000 0.874 92 V CB 1.741 33.228 31.823 -0.559 0.000 0.985 92 V HN 1.040 nan 8.190 nan 0.000 0.438 93 T N 7.933 122.344 114.554 -0.238 0.000 2.795 93 T HA 0.558 4.911 4.350 0.004 0.000 0.282 93 T C -0.684 173.888 174.700 -0.212 0.000 0.980 93 T CA -0.153 61.826 62.100 -0.202 0.000 1.012 93 T CB 1.169 69.941 68.868 -0.161 0.000 0.936 93 T HN 0.562 nan 8.240 nan 0.000 0.457 94 L N 3.202 124.289 121.223 -0.227 0.000 2.329 94 L HA 0.666 5.009 4.340 0.004 0.000 0.279 94 L C -1.074 175.611 176.870 -0.309 0.000 1.014 94 L CA -0.337 54.352 54.840 -0.253 0.000 0.814 94 L CB 1.763 43.675 42.059 -0.244 0.000 1.257 94 L HN 0.539 nan 8.230 nan 0.000 0.424 95 D N 3.604 123.809 120.400 -0.324 0.000 2.498 95 D HA 0.706 5.348 4.640 0.004 0.000 0.247 95 D C -1.321 174.633 176.300 -0.576 0.000 1.070 95 D CA -0.123 53.619 54.000 -0.431 0.000 0.842 95 D CB 1.780 42.396 40.800 -0.308 0.000 1.361 95 D HN 0.536 nan 8.370 nan 0.000 0.484 96 L N -0.904 119.838 121.223 -0.802 0.000 2.424 96 L HA 0.804 5.146 4.340 0.004 0.000 0.258 96 L C -1.640 174.665 176.870 -0.941 0.000 0.995 96 L CA -0.819 53.596 54.840 -0.708 0.000 0.821 96 L CB 1.449 43.245 42.059 -0.439 0.000 1.383 96 L HN 0.205 nan 8.230 nan 0.000 0.410 97 F N 2.993 122.879 119.950 -0.106 0.000 2.612 97 F HA 0.550 5.079 4.527 0.004 0.000 0.332 97 F C -0.600 175.147 175.800 -0.088 0.000 1.167 97 F CA -0.695 57.287 58.000 -0.030 0.000 0.970 97 F CB 1.768 40.805 39.000 0.061 0.000 1.234 97 F HN 0.267 nan 8.300 nan 0.000 0.453 98 I N 2.752 123.373 120.570 0.085 0.000 2.308 98 I HA 0.086 4.259 4.170 0.004 0.000 0.293 98 I C 0.615 176.762 176.117 0.050 0.000 1.078 98 I CA -0.067 61.254 61.300 0.035 0.000 1.292 98 I CB 0.460 38.532 38.000 0.119 0.000 1.423 98 I HN 0.773 nan 8.210 nan 0.000 0.493 99 C N 5.164 124.282 119.300 -0.303 0.000 2.780 99 C HA 0.194 4.657 4.460 0.004 0.000 0.267 99 C C 1.385 176.167 174.990 -0.345 0.000 1.266 99 C CA -0.270 58.450 59.018 -0.497 0.000 1.709 99 C CB -0.481 26.340 27.740 -1.532 0.000 1.975 99 C HN 0.582 nan 8.230 nan 0.000 0.582 100 R N 1.064 121.434 120.500 -0.216 0.000 2.294 100 R HA 0.348 4.690 4.340 0.004 0.000 0.319 100 R C 0.694 177.037 176.300 0.070 0.000 0.984 100 R CA -0.383 55.731 56.100 0.023 0.000 0.861 100 R CB 0.792 31.187 30.300 0.158 0.000 1.104 100 R HN 0.354 nan 8.270 nan 0.000 0.451 101 L N 1.987 123.205 121.223 -0.009 0.000 2.191 101 L HA -0.214 4.128 4.340 0.004 0.000 0.212 101 L C 1.388 178.237 176.870 -0.034 0.000 1.103 101 L CA 1.209 55.985 54.840 -0.107 0.000 0.769 101 L CB -0.259 41.719 42.059 -0.134 0.000 0.908 101 L HN 0.693 nan 8.230 nan 0.000 0.438 102 D N -1.812 118.605 120.400 0.029 0.000 2.363 102 D HA -0.182 4.461 4.640 0.004 0.000 0.226 102 D C 1.012 177.165 176.300 -0.245 0.000 1.020 102 D CA 0.651 54.602 54.000 -0.081 0.000 0.892 102 D CB -0.178 40.574 40.800 -0.080 0.000 0.900 102 D HN 0.340 nan 8.370 nan 0.000 0.531 103 Y N -0.512 119.736 120.300 -0.085 0.000 2.584 103 Y HA 0.350 4.903 4.550 0.004 0.000 0.254 103 Y C 1.461 177.323 175.900 -0.063 0.000 1.177 103 Y CA -0.501 57.523 58.100 -0.127 0.000 1.216 103 Y CB 0.446 38.792 38.460 -0.192 0.000 1.172 103 Y HN -0.109 nan 8.280 nan 0.000 0.529 104 I N -0.109 120.482 120.570 0.034 0.000 3.684 104 I HA 0.104 4.276 4.170 0.004 0.000 0.304 104 I C 1.630 177.753 176.117 0.011 0.000 1.278 104 I CA 0.123 61.441 61.300 0.030 0.000 1.272 104 I CB -0.389 37.602 38.000 -0.015 0.000 1.029 104 I HN 0.154 nan 8.210 nan 0.000 0.458 105 G N 0.412 109.206 108.800 -0.010 0.000 2.391 105 G HA2 -0.079 3.884 3.960 0.004 0.000 0.234 105 G HA3 -0.079 3.884 3.960 0.004 0.000 0.234 105 G C 0.876 175.787 174.900 0.017 0.000 1.284 105 G CA -0.227 44.867 45.100 -0.010 0.000 0.873 105 G HN 0.299 nan 8.290 nan 0.000 0.549 106 K N 1.892 122.304 120.400 0.021 0.000 2.026 106 K HA -0.083 4.239 4.320 0.004 0.000 0.208 106 K C 2.753 179.374 176.600 0.035 0.000 1.048 106 K CA 1.270 57.580 56.287 0.038 0.000 0.929 106 K CB -0.131 32.413 32.500 0.073 0.000 0.713 106 K HN 0.546 nan 8.250 nan 0.000 0.439 107 G N 1.690 110.509 108.800 0.031 0.000 2.418 107 G HA2 -0.243 3.719 3.960 0.004 0.000 0.217 107 G HA3 -0.243 3.719 3.960 0.004 0.000 0.217 107 G C 1.492 176.421 174.900 0.050 0.000 1.158 107 G CA 0.414 45.532 45.100 0.029 0.000 0.771 107 G HN 0.178 nan 8.290 nan 0.000 0.545 108 L N 0.670 121.933 121.223 0.067 0.000 2.046 108 L HA -0.081 4.262 4.340 0.004 0.000 0.208 108 L C 2.989 179.957 176.870 0.162 0.000 1.077 108 L CA 1.751 56.675 54.840 0.140 0.000 0.747 108 L CB -0.173 41.946 42.059 0.099 0.000 0.896 108 L HN 0.198 nan 8.230 nan 0.000 0.432 109 S N -0.967 114.792 115.700 0.099 0.000 2.368 109 S HA -0.160 4.312 4.470 0.004 0.000 0.225 109 S C 1.866 176.503 174.600 0.062 0.000 1.030 109 S CA 1.362 59.617 58.200 0.092 0.000 0.999 109 S CB -0.260 62.979 63.200 0.066 0.000 0.844 109 S HN 0.328 nan 8.310 nan 0.000 0.459 110 V N 1.649 121.563 119.914 0.001 0.000 2.343 110 V HA -0.138 3.984 4.120 0.004 0.000 0.247 110 V C 1.626 177.578 176.094 -0.237 0.000 1.051 110 V CA 1.328 63.535 62.300 -0.156 0.000 1.036 110 V CB -0.576 31.144 31.823 -0.172 0.000 0.654 110 V HN 0.517 nan 8.190 nan 0.000 0.451 114 H N 1.791 120.896 119.070 0.059 0.000 2.353 114 H HA -0.093 4.466 4.556 0.004 0.000 0.300 114 H C 1.540 176.793 175.328 -0.126 0.000 1.090 114 H CA 1.715 57.745 56.048 -0.030 0.000 1.327 114 H CB 0.252 29.991 29.762 -0.039 0.000 1.383 114 H HN 0.371 nan 8.280 nan 0.000 0.508 115 E N 0.300 120.490 120.200 -0.017 0.000 2.106 115 E HA -0.165 4.188 4.350 0.004 0.000 0.192 115 E C 1.806 178.364 176.600 -0.071 0.000 0.984 115 E CA 0.660 56.895 56.400 -0.274 0.000 0.806 115 E CB -0.075 29.591 29.700 -0.057 0.000 0.750 115 E HN 0.338 nan 8.360 nan 0.000 0.458 116 F N 1.555 121.212 119.950 -0.488 0.000 2.102 116 F HA -0.170 4.360 4.527 0.004 0.000 0.298 116 F C 1.971 177.509 175.800 -0.437 0.000 1.105 116 F CA 1.289 58.632 58.000 -1.094 0.000 1.239 116 F CB -0.207 38.080 39.000 -1.188 0.000 0.991 116 F HN -0.113 nan 8.300 nan 0.000 0.474 117 I N 0.112 120.525 120.570 -0.262 0.000 2.179 117 I HA -0.340 3.832 4.170 0.004 0.000 0.242 117 I C 2.335 178.373 176.117 -0.132 0.000 1.088 117 I CA 1.468 62.651 61.300 -0.196 0.000 1.357 117 I CB -0.602 37.352 38.000 -0.076 0.000 1.051 117 I HN 0.167 nan 8.210 nan 0.000 0.409 118 L N -0.423 120.776 121.223 -0.041 0.000 2.141 118 L HA -0.142 4.201 4.340 0.004 0.000 0.209 118 L C 2.525 179.471 176.870 0.127 0.000 1.094 118 L CA 0.974 55.868 54.840 0.090 0.000 0.763 118 L CB -0.529 41.693 42.059 0.271 0.000 0.908 118 L HN 0.155 nan 8.230 nan 0.000 0.437 119 S N -1.007 114.768 115.700 0.125 0.000 2.414 119 S HA -0.061 4.412 4.470 0.004 0.000 0.227 119 S C 1.793 176.297 174.600 -0.160 0.000 1.022 119 S CA 0.809 59.081 58.200 0.120 0.000 0.958 119 S CB 0.095 63.486 63.200 0.318 0.000 0.797 119 S HN 0.410 nan 8.310 nan 0.000 0.493 120 Q N -1.203 118.307 119.800 -0.484 0.000 2.280 120 Q HA 0.336 4.678 4.340 0.004 0.000 0.244 120 Q C -0.334 174.969 176.000 -1.161 0.000 0.847 120 Q CA 0.362 55.633 55.803 -0.887 0.000 0.945 120 Q CB 0.567 28.405 28.738 -1.500 0.000 1.115 120 Q HN 0.552 nan 8.270 nan 0.000 0.513 121 F N 0.325 120.055 119.950 -0.367 0.000 2.739 121 F HA 0.141 4.670 4.527 0.003 0.000 0.366 121 F C 1.452 177.150 175.800 -0.170 0.000 1.279 121 F CA -0.116 57.730 58.000 -0.257 0.000 1.151 121 F CB 0.403 39.209 39.000 -0.325 0.000 1.132 121 F HN -0.109 nan 8.300 nan 0.000 0.511 122 S N -0.799 114.875 115.700 -0.043 0.000 2.419 122 S HA -0.222 4.251 4.470 0.004 0.000 0.233 122 S C 1.380 175.974 174.600 -0.010 0.000 1.016 122 S CA 1.861 60.050 58.200 -0.019 0.000 0.974 122 S CB -0.441 62.747 63.200 -0.020 0.000 0.786 122 S HN 0.484 nan 8.310 nan 0.000 0.492 123 D N 0.458 120.855 120.400 -0.006 0.000 2.349 123 D HA 0.113 4.755 4.640 0.004 0.000 0.215 123 D C 0.341 176.655 176.300 0.023 0.000 1.016 123 D CA 0.205 54.207 54.000 0.004 0.000 0.870 123 D CB -0.635 40.164 40.800 -0.001 0.000 0.917 123 D HN 0.256 nan 8.370 nan 0.000 0.524 124 T N 0.092 114.674 114.554 0.046 0.000 2.909 124 T HA 0.210 4.563 4.350 0.004 0.000 0.289 124 T C 0.855 175.549 174.700 -0.010 0.000 1.005 124 T CA -0.494 61.630 62.100 0.040 0.000 1.084 124 T CB 1.866 70.788 68.868 0.090 0.000 0.975 124 T HN -0.221 nan 8.240 nan 0.000 0.509 125 K N 0.918 121.304 120.400 -0.022 0.000 2.128 125 K HA 0.286 4.608 4.320 0.004 0.000 0.202 125 K C 0.249 176.811 176.600 -0.062 0.000 1.050 125 K CA 0.866 57.134 56.287 -0.032 0.000 0.966 125 K CB 0.356 32.852 32.500 -0.007 0.000 0.759 125 K HN 0.394 nan 8.250 nan 0.000 0.454 126 I N 0.869 121.385 120.570 -0.091 0.000 2.569 126 I HA 0.250 4.422 4.170 0.004 0.000 0.290 126 I C -0.990 175.018 176.117 -0.183 0.000 1.088 126 I CA -0.982 60.243 61.300 -0.125 0.000 1.047 126 I CB 1.947 39.884 38.000 -0.105 0.000 1.237 126 I HN -0.367 nan 8.210 nan 0.000 0.421 127 V N 6.503 126.312 119.914 -0.174 0.000 2.513 127 V HA 0.551 4.673 4.120 0.004 0.000 0.299 127 V C -0.015 176.096 176.094 0.029 0.000 1.035 127 V CA -0.613 61.610 62.300 -0.129 0.000 0.889 127 V CB 2.416 34.187 31.823 -0.088 0.000 0.988 127 V HN 0.443 nan 8.190 nan 0.000 0.440 128 L N 5.359 126.567 121.223 -0.024 0.000 2.346 128 L HA 0.696 5.038 4.340 0.004 0.000 0.276 128 L C -0.644 176.183 176.870 -0.073 0.000 1.006 128 L CA -0.415 54.432 54.840 0.012 0.000 0.817 128 L CB 2.060 44.053 42.059 -0.109 0.000 1.272 128 L HN 0.530 nan 8.230 nan 0.000 0.421 129 I N 2.183 122.653 120.570 -0.166 0.000 2.730 129 I HA 0.391 4.564 4.170 0.004 0.000 0.298 129 I C -0.896 175.148 176.117 -0.123 0.000 1.089 129 I CA -0.322 60.748 61.300 -0.384 0.000 1.041 129 I CB 2.284 39.636 38.000 -1.080 0.000 1.235 129 I HN 0.613 nan 8.210 nan 0.000 0.423 130 N N 7.152 125.859 118.700 0.011 0.000 2.723 130 N HA 0.300 5.043 4.740 0.004 0.000 0.290 130 N C -2.698 173.022 175.510 0.349 0.000 1.882 130 N CA -0.817 52.415 53.050 0.304 0.000 0.851 130 N CB 1.054 39.827 38.487 0.477 0.000 1.234 130 N HN 0.384 nan 8.380 nan 0.000 0.491 131 P HA 0.118 nan 4.420 nan 0.000 0.277 131 P C -0.103 177.184 177.300 -0.020 0.000 1.240 131 P CA -0.203 62.985 63.100 0.147 0.000 0.798 131 P CB 1.598 33.348 31.700 0.084 0.000 0.979 132 E N 1.275 121.317 120.200 -0.262 0.000 2.415 132 E HA 0.002 4.354 4.350 0.004 0.000 0.263 132 E C 1.130 177.428 176.600 -0.505 0.000 0.995 132 E CA -0.178 55.775 56.400 -0.746 0.000 0.915 132 E CB 0.149 29.580 29.700 -0.449 0.000 0.951 132 E HN 0.307 nan 8.360 nan 0.000 0.449 133 I N 3.107 123.322 120.570 -0.591 0.000 2.264 133 I HA -0.299 3.874 4.170 0.004 0.000 0.248 133 I C 2.308 178.246 176.117 -0.298 0.000 1.111 133 I CA 1.384 62.347 61.300 -0.563 0.000 1.382 133 I CB -0.410 37.115 38.000 -0.791 0.000 1.060 133 I HN 0.560 nan 8.210 nan 0.000 0.418 134 S N 0.419 115.983 115.700 -0.228 0.000 2.507 134 S HA -0.129 4.343 4.470 0.004 0.000 0.235 134 S C 1.246 175.801 174.600 -0.076 0.000 0.988 134 S CA 0.485 58.650 58.200 -0.057 0.000 0.944 134 S CB -0.599 62.649 63.200 0.079 0.000 0.762 134 S HN 0.390 nan 8.310 nan 0.000 0.526 135 N N 2.561 120.993 118.700 -0.447 0.000 2.971 135 N HA 0.107 4.849 4.740 0.004 0.000 0.294 135 N C 0.640 175.868 175.510 -0.470 0.000 1.210 135 N CA -0.042 52.419 53.050 -0.980 0.000 1.157 135 N CB -0.184 37.414 38.487 -1.482 0.000 1.450 135 N HN 0.544 nan 8.380 nan 0.000 0.527 136 E N 0.699 120.769 120.200 -0.216 0.000 2.118 136 E HA -0.217 4.135 4.350 0.004 0.000 0.195 136 E C 1.537 178.061 176.600 -0.126 0.000 0.992 136 E CA 0.772 57.105 56.400 -0.111 0.000 0.804 136 E CB 0.186 29.864 29.700 -0.036 0.000 0.741 136 E HN 0.493 nan 8.360 nan 0.000 0.458 137 R N 0.681 121.087 120.500 -0.157 0.000 2.075 137 R HA -0.116 4.227 4.340 0.004 0.000 0.232 137 R C 2.331 178.481 176.300 -0.250 0.000 1.126 137 R CA 1.216 57.230 56.100 -0.143 0.000 0.963 137 R CB -0.177 30.064 30.300 -0.098 0.000 0.858 137 R HN 0.149 nan 8.270 nan 0.000 0.435 138 A N 0.223 122.778 122.820 -0.442 0.000 1.883 138 A HA -0.130 4.192 4.320 0.004 0.000 0.217 138 A C 2.255 179.289 177.584 -0.915 0.000 1.186 138 A CA 1.672 53.232 52.037 -0.795 0.000 0.624 138 A CB -0.686 17.855 19.000 -0.765 0.000 0.822 138 A HN 0.221 nan 8.150 nan 0.000 0.444 139 V N -0.398 119.251 119.914 -0.442 0.000 2.332 139 V HA -0.323 3.800 4.120 0.004 0.000 0.248 139 V C 2.480 178.484 176.094 -0.149 0.000 1.055 139 V CA 2.663 64.848 62.300 -0.192 0.000 1.038 139 V CB -1.014 30.816 31.823 0.012 0.000 0.651 139 V HN 0.866 nan 8.190 nan 0.000 0.450 140 H N -0.262 118.689 119.070 -0.199 0.000 2.293 140 H HA -0.140 4.419 4.556 0.004 0.000 0.300 140 H C 2.107 177.365 175.328 -0.116 0.000 1.082 140 H CA 2.280 58.254 56.048 -0.123 0.000 1.308 140 H CB -0.227 29.473 29.762 -0.103 0.000 1.375 140 H HN 0.154 nan 8.280 nan 0.000 0.495 141 V N 0.302 120.127 119.914 -0.148 0.000 2.287 141 V HA -0.313 3.809 4.120 0.004 0.000 0.248 141 V C 2.142 178.219 176.094 -0.029 0.000 1.053 141 V CA 2.017 64.236 62.300 -0.135 0.000 1.027 141 V CB -0.776 30.949 31.823 -0.164 0.000 0.646 141 V HN 0.503 nan 8.190 nan 0.000 0.447 142 Y N 0.621 120.874 120.300 -0.079 0.000 2.242 142 Y HA -0.116 4.436 4.550 0.005 0.000 0.291 142 Y C 2.425 178.386 175.900 0.102 0.000 1.137 142 Y CA 0.583 58.667 58.100 -0.026 0.000 1.181 142 Y CB -0.971 37.330 38.460 -0.265 0.000 0.989 142 Y HN 0.246 nan 8.280 nan 0.000 0.527 143 K N 0.412 120.878 120.400 0.111 0.000 2.063 143 K HA -0.205 4.117 4.320 0.004 0.000 0.208 143 K C 2.118 178.717 176.600 -0.001 0.000 1.048 143 K CA 1.434 57.743 56.287 0.036 0.000 0.928 143 K CB -0.212 32.242 32.500 -0.077 0.000 0.713 143 K HN 0.248 nan 8.250 nan 0.000 0.442 144 K N 0.330 120.671 120.400 -0.099 0.000 2.103 144 K HA -0.126 4.196 4.320 0.004 0.000 0.207 144 K C 1.910 178.534 176.600 0.040 0.000 1.048 144 K CA 1.249 57.487 56.287 -0.081 0.000 0.930 144 K CB -0.061 32.356 32.500 -0.139 0.000 0.716 144 K HN 0.133 nan 8.250 nan 0.000 0.444 145 A N -0.331 122.564 122.820 0.125 0.000 2.206 145 A HA 0.100 4.422 4.320 0.004 0.000 0.211 145 A C 1.363 179.126 177.584 0.299 0.000 1.158 145 A CA 1.212 53.388 52.037 0.231 0.000 0.761 145 A CB -0.157 19.018 19.000 0.291 0.000 0.801 145 A HN 0.478 nan 8.150 nan 0.000 0.473 146 G N -2.479 106.415 108.800 0.157 0.000 2.184 146 G HA2 -0.197 3.765 3.960 0.004 0.000 0.206 146 G HA3 -0.197 3.765 3.960 0.004 0.000 0.206 146 G C 0.011 174.885 174.900 -0.043 0.000 0.995 146 G CA -0.161 44.953 45.100 0.023 0.000 0.651 146 G HN 0.282 nan 8.290 nan 0.000 0.511 147 F N 1.815 121.779 119.950 0.023 0.000 2.518 147 F HA 0.498 5.027 4.527 0.003 0.000 0.359 147 F C 1.075 176.865 175.800 -0.016 0.000 1.118 147 F CA 0.364 58.364 58.000 -0.000 0.000 1.287 147 F CB 0.662 39.668 39.000 0.009 0.000 1.132 147 F HN 0.063 nan 8.300 nan 0.000 0.587 148 E N 3.141 123.432 120.200 0.152 0.000 2.199 148 E HA 0.380 4.732 4.350 0.004 0.000 0.269 148 E C -0.747 175.882 176.600 0.048 0.000 0.899 148 E CA -0.884 55.551 56.400 0.059 0.000 0.772 148 E CB 2.098 31.809 29.700 0.018 0.000 1.155 148 E HN 0.418 nan 8.360 nan 0.000 0.408 149 I N 4.389 124.929 120.570 -0.051 0.000 2.587 149 I HA -0.046 4.126 4.170 0.004 0.000 0.284 149 I C 1.236 177.350 176.117 -0.006 0.000 1.134 149 I CA 0.658 61.896 61.300 -0.104 0.000 1.410 149 I CB 0.137 37.907 38.000 -0.384 0.000 1.392 149 I HN 0.581 nan 8.210 nan 0.000 0.545 150 I N 2.658 123.270 120.570 0.070 0.000 4.082 150 I HA 0.603 4.776 4.170 0.004 0.000 0.337 150 I C 0.704 176.886 176.117 0.109 0.000 1.352 150 I CA -0.140 61.209 61.300 0.081 0.000 1.097 150 I CB 0.386 38.444 38.000 0.096 0.000 1.048 150 I HN 0.576 nan 8.210 nan 0.000 0.393 151 G N 0.550 109.449 108.800 0.165 0.000 2.356 151 G HA2 0.433 4.396 3.960 0.004 0.000 0.294 151 G HA3 0.433 4.396 3.960 0.004 0.000 0.294 151 G C -1.984 173.104 174.900 0.313 0.000 1.423 151 G CA -0.676 44.545 45.100 0.201 0.000 0.806 151 G HN 0.162 nan 8.290 nan 0.000 0.527 152 E N -1.124 119.239 120.200 0.271 0.000 2.299 152 E HA 0.776 5.128 4.350 0.004 0.000 0.265 152 E C -1.126 175.644 176.600 0.284 0.000 0.911 152 E CA -0.802 55.738 56.400 0.233 0.000 0.789 152 E CB 2.667 32.424 29.700 0.094 0.000 1.246 152 E HN 0.650 nan 8.360 nan 0.000 0.427 153 F N -1.302 118.663 119.950 0.025 0.000 2.741 153 F HA 0.558 5.088 4.527 0.006 0.000 0.313 153 F C -1.733 174.030 175.800 -0.061 0.000 1.153 153 F CA -1.297 56.692 58.000 -0.018 0.000 0.931 153 F CB 0.893 39.882 39.000 -0.018 0.000 1.335 153 F HN 0.150 nan 8.300 nan 0.000 0.460 154 I N 2.685 123.279 120.570 0.039 0.000 2.330 154 I HA 0.513 4.685 4.170 0.004 0.000 0.289 154 I C 0.226 176.282 176.117 -0.102 0.000 1.001 154 I CA -0.894 60.332 61.300 -0.122 0.000 1.193 154 I CB 0.803 38.760 38.000 -0.071 0.000 1.345 154 I HN 0.913 nan 8.210 nan 0.000 0.461 155 A N 4.577 127.109 122.820 -0.479 0.000 2.401 155 A HA 0.347 4.669 4.320 0.004 0.000 0.259 155 A C 1.332 178.578 177.584 -0.563 0.000 1.103 155 A CA 0.044 51.602 52.037 -0.798 0.000 0.789 155 A CB 0.394 18.087 19.000 -2.178 0.000 1.035 155 A HN 0.854 nan 8.150 nan 0.000 0.491 156 S N 1.356 116.910 115.700 -0.243 0.000 2.399 156 S HA -0.217 4.255 4.470 0.004 0.000 0.231 156 S C 1.403 176.041 174.600 0.063 0.000 1.022 156 S CA 1.659 59.858 58.200 -0.001 0.000 0.983 156 S CB -0.713 62.571 63.200 0.140 0.000 0.803 156 S HN 1.123 nan 8.310 nan 0.000 0.480 157 W N 0.939 122.298 121.300 0.098 0.000 2.863 157 W HA 0.452 5.114 4.660 0.003 0.000 0.258 157 W C 0.766 177.419 176.519 0.224 0.000 1.298 157 W CA 0.283 57.708 57.345 0.132 0.000 1.451 157 W CB -0.253 29.277 29.460 0.117 0.000 1.107 157 W HN 0.423 nan 8.180 nan 0.000 0.641 158 H N 1.005 119.801 119.070 -0.456 0.000 2.809 158 H HA 0.256 4.815 4.556 0.004 0.000 0.268 158 H C -2.788 172.410 175.328 -0.216 0.000 1.403 158 H CA -2.940 52.987 56.048 -0.202 0.000 1.564 158 H CB 0.757 30.480 29.762 -0.065 0.000 1.834 158 H HN -0.266 nan 8.280 nan 0.000 0.613 159 P HA 0.068 nan 4.420 nan 0.000 0.231 159 P C -0.272 176.900 177.300 -0.213 0.000 1.756 159 P CA 0.109 63.099 63.100 -0.183 0.000 0.990 159 P CB -0.182 31.472 31.700 -0.076 0.000 1.973 160 V N -1.780 117.934 119.914 -0.334 0.000 3.113 160 V HA 0.762 4.884 4.120 0.004 0.000 0.316 160 V C -2.934 173.005 176.094 -0.257 0.000 1.125 160 V CA -3.513 58.596 62.300 -0.318 0.000 1.026 160 V CB 1.586 33.125 31.823 -0.473 0.000 1.080 160 V HN -0.150 nan 8.190 nan 0.000 0.444 161 P HA 0.336 nan 4.420 nan 0.000 0.271 161 P C -0.839 176.149 177.300 -0.521 0.000 1.216 161 P CA 0.463 63.362 63.100 -0.335 0.000 0.771 161 P CB 0.062 31.579 31.700 -0.304 0.000 0.864 162 H N 1.142 119.762 119.070 -0.749 0.000 2.865 162 H HA 0.330 4.888 4.556 0.005 0.000 0.372 162 H C -0.693 174.256 175.328 -0.633 0.000 1.173 162 H CA -0.421 55.146 56.048 -0.802 0.000 1.147 162 H CB 1.285 30.318 29.762 -1.215 0.000 1.805 162 H HN 0.336 nan 8.280 nan 0.000 0.553 163 Y N 0.933 121.176 120.300 -0.095 0.000 2.352 163 Y HA 0.237 4.789 4.550 0.004 0.000 0.326 163 Y C 0.774 176.846 175.900 0.287 0.000 1.166 163 Y CA -0.287 57.853 58.100 0.067 0.000 1.182 163 Y CB 1.069 39.559 38.460 0.050 0.000 1.216 163 Y HN 0.352 nan 8.280 nan 0.000 0.474 167 L N 4.065 125.132 121.223 -0.261 0.000 2.385 167 L HA 0.601 4.943 4.340 0.004 0.000 0.273 167 L C -1.277 175.408 176.870 -0.308 0.000 0.990 167 L CA -0.493 54.020 54.840 -0.545 0.000 0.821 167 L CB 1.759 43.026 42.059 -1.320 0.000 1.279 167 L HN 0.794 nan 8.230 nan 0.000 0.412 168 C N 5.736 124.899 119.300 -0.228 0.000 2.281 168 C HA 0.310 4.772 4.460 0.004 0.000 0.336 168 C C 1.989 176.879 174.990 -0.167 0.000 1.217 168 C CA -0.500 58.427 59.018 -0.152 0.000 1.730 168 C CB -0.638 27.043 27.740 -0.099 0.000 2.338 168 C HN 0.870 nan 8.230 nan 0.000 0.521 169 I N 2.175 122.657 120.570 -0.146 0.000 2.264 169 I HA -0.160 4.012 4.170 0.004 0.000 0.248 169 I C 2.195 178.249 176.117 -0.105 0.000 1.111 169 I CA 1.413 62.633 61.300 -0.133 0.000 1.382 169 I CB -0.206 37.736 38.000 -0.098 0.000 1.060 169 I HN 0.699 nan 8.210 nan 0.000 0.418 170 E N 0.674 120.826 120.200 -0.081 0.000 2.152 170 E HA -0.170 4.182 4.350 0.004 0.000 0.192 170 E C 1.698 178.256 176.600 -0.071 0.000 0.983 170 E CA 0.930 57.292 56.400 -0.063 0.000 0.818 170 E CB -0.273 29.401 29.700 -0.044 0.000 0.758 170 E HN 0.469 nan 8.360 nan 0.000 0.467 171 D N 0.850 121.199 120.400 -0.085 0.000 2.097 171 D HA -0.150 4.493 4.640 0.004 0.000 0.195 171 D C 2.099 178.330 176.300 -0.117 0.000 0.989 171 D CA 0.506 54.452 54.000 -0.090 0.000 0.827 171 D CB -0.286 40.456 40.800 -0.096 0.000 0.966 171 D HN 0.098 nan 8.370 nan 0.000 0.456 172 L N 1.585 122.711 121.223 -0.162 0.000 1.990 172 L HA -0.223 4.119 4.340 0.004 0.000 0.213 172 L C 1.916 178.688 176.870 -0.163 0.000 1.072 172 L CA 1.921 56.626 54.840 -0.226 0.000 0.755 172 L CB -0.475 41.408 42.059 -0.292 0.000 0.889 172 L HN -0.107 nan 8.230 nan 0.000 0.432 173 K N -0.421 119.914 120.400 -0.107 0.000 2.009 173 K HA -0.205 4.117 4.320 0.004 0.000 0.210 173 K C 2.147 178.719 176.600 -0.046 0.000 1.049 173 K CA 1.979 58.231 56.287 -0.059 0.000 0.929 173 K CB -0.267 32.209 32.500 -0.038 0.000 0.714 173 K HN 0.326 nan 8.250 nan 0.000 0.440 174 K N 0.864 121.235 120.400 -0.049 0.000 2.147 174 K HA -0.144 4.178 4.320 0.004 0.000 0.205 174 K C 1.993 178.572 176.600 -0.035 0.000 1.049 174 K CA 1.200 57.465 56.287 -0.036 0.000 0.936 174 K CB 0.087 32.566 32.500 -0.035 0.000 0.722 174 K HN 0.226 nan 8.250 nan 0.000 0.446 175 Q N -0.003 119.765 119.800 -0.053 0.000 2.392 175 Q HA 0.021 4.363 4.340 0.004 0.000 0.203 175 Q C 0.643 176.619 176.000 -0.039 0.000 0.917 175 Q CA 0.001 55.776 55.803 -0.046 0.000 0.939 175 Q CB 0.538 29.239 28.738 -0.061 0.000 1.063 175 Q HN 0.074 nan 8.270 nan 0.000 0.516 176 R N 0.000 120.473 120.500 -0.044 0.000 2.786 176 R HA 0.000 4.342 4.340 0.004 0.000 0.208 176 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 176 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 176 R HN 0.000 nan 8.270 nan 0.000 0.535